Properties of atomic intercalated carbon K4 crystals

Masahiro Itoh; Seiichi Takami; Yoshiyuki Kawazoe; Tadafumi Adschiri

doi:10.1016/j.cplett.2011.02.042

paper

Properties of atomic intercalated carbon K4 crystals

arXiv:0911.1526 · doi:10.1016/j.cplett.2011.02.042

Abstract

The stability of atomic intercalated carbon $K_{4}$ crystals, XC $_{2}$ (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by geometry optimization and frozen phonon analysis based on first principles calculations. Although C $K_{4}$ is unstable, NaC $_{2}$ and MgC $_{2}$ are found to be stable. It is shown that NaC $_{2}$ and MgC $_{2}$ are metallic and semi conducting, respectively.